zinc(2+) ion bis(4-benzamido-2,5-diethoxybenzene-1-diazonium) tetrachloride

• ChemBase ID: 108777
• Molecular Formular: C34H36Cl4N6O6Zn
• Molecular Mass: 831.87824
• Monoisotopic Mass: 828.07418562
• SMILES: CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1[N+]#N.[Zn+2].CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1[N+]#N.[Cl-].[Cl-].[Cl-].[Cl-]
• Canonical SMILES: CCOc1cc([N+]#N)c(cc1NC(=O)c1ccccc1)OCC.CCOc1cc([N+]#N)c(cc1NC(=O)c1ccccc1)OCC.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
• InChI: InChI=1S/2C17H17N3O3.4ClH.Zn/c2*1-3-22-15-11-14(20-18)16(23-4-2)10-13(15)19-17(21)12-8-6-5-7-9-12;;;;;/h2*5-11H,3-4H2,1-2H3;4*1H;/q;;;;;;+2/p-2
• InChIKey: CMFRFQODFZBKTI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(4-benzamido-2,5-diethoxybenzene-1-diazonium) tetrachloride
• IUPAC Traditional name: zinc(2+) ion bis(4-benzamido-2,5-diethoxybenzenediazonium) tetrachloride
• Synonyms: DIAZODIETHOXYBENZOYLANILINE ZINC CHLORIDE SALT; 4-Benzamido-2,5-diethoxybenzene diazonium chloride hemi zinc salt; C.I. 37175; Fast Blue BB salt; Fast Blue BB 盐

Database IDs

• CAS Number: 5486-84-0
• EC Number: 226-817-4
• MDL Number: MFCD00074765
• Beilstein Number: 1845288
• PubChem SID: 162095611
• PubChem CID: 71299771

CALCULATED PROPERTIES

• Acid pKa: 11.018068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2999787
• LogD (pH = 7.4): 3.3063076
• Log P: 3.2998974
• Molar Refractivity: 109.6612 cm^3
• Polarizability: 32.983402 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 157°C dec.

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 是

DETAILS

MP Biomedicals - 05208679

MP Biomedicals Rare Chemical collection